propyl 2-(3-acetyloxy-2,4,5-trifluorobenzoyl)-3-(dimethylamino)prop-2-enoate

C17H18F3NO5 — CID 139822872

IUPACpropyl 2-(3-acetyloxy-2,4,5-trifluorobenzoyl)-3-(dimethylamino)prop-2-enoate
SMILESCCCOC(=O)C(=CN(C)C)C(=O)c1cc(F)c(F)c(OC(C)=O)c1F
InChIInChI=1S/C17H18F3NO5/c1-5-6-25-17(24)11(8-21(3)4)15(23)10-7-12(18)14(20)16(13(10)19)26-9(2)22/h7-8H,5-6H2,1-4H3
InChIKeyQSLSOSHZQPRKFE-UHFFFAOYSA-N
MW373.33 g/mol
LogP2.61
Rot. Bonds7

About propyl 2-(3-acetyloxy-2,4,5-trifluorobenzoyl)-3-(dimethylamino)prop-2-enoate

propyl 2-(3-acetyloxy-2,4,5-trifluorobenzoyl)-3-(dimethylamino)prop-2-enoate (PubChem CID 139822872) has the molecular formula C17H18F3NO5 and a molecular weight of 373.33 g/mol. Its IUPAC name is propyl 2-(3-acetyloxy-2,4,5-trifluorobenzoyl)-3-(dimethylamino)prop-2-enoate.

Molecular Properties

Compound Namepropyl 2-(3-acetyloxy-2,4,5-trifluorobenzoyl)-3-(dimethylamino)prop-2-enoate
PubChem CID139822872
Molecular FormulaC17H18F3NO5
Molecular Weight373.33 g/mol
Exact Mass373.11
IUPAC Namepropyl 2-(3-acetyloxy-2,4,5-trifluorobenzoyl)-3-(dimethylamino)prop-2-enoate
SMILESCCCOC(=O)C(=CN(C)C)C(=O)c1cc(F)c(F)c(OC(C)=O)c1F
InChIInChI=1S/C17H18F3NO5/c1-5-6-25-17(24)11(8-21(3)4)15(23)10-7-12(18)14(20)16(13(10)19)26-9(2)22/h7-8H,5-6H2,1-4H3
InChIKeyQSLSOSHZQPRKFE-UHFFFAOYSA-N
XLogP2.61
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(dimethylamino)-2-(2,4,5-trifluoro-3-methoxybenzoyl)prop-2-enoate
CID 139822873
diethyl 2-(3-acetyloxy-2,4,5-trifluorobenzoyl)propanedioate
CID 54155163
ethyl 3-(dimethylamino)-2-(2-fluoro-5-methylbenzoyl)prop-2-enoate
CID 91327744
ethyl 3-(dimethylamino)-2-(2,3,4,5,6-pentafluorobenzoyl)prop-2-enoate
CID 54558010
propyl 2,3,4,5-tetrafluorobenzoate
CID 78968858
ethyl (Z)-2-(2,7-dichloro-6-fluoroquinoline-3-carbonyl)-3-(dimethylamino)prop-2-enoate
CID 14726626
ethyl (Z)-3-ethoxy-2-(2,4,5-trifluoro-3-methylbenzoyl)prop-2-enoate
CID 14052573
3-amino-4-hydroxybenzoic acid;15-ethoxycarbonyl-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-4-carboxylic acid;ethyl (Z)-3-(dimethylamino)-2-(2,3,4,5-tetrafluorobenzoyl)prop-2-enoate;methane
CID 158104304
propyl 3,4,5-trifluorobenzoate
CID 63186256
(2,3-difluoro-5,6-dimethylphenyl) acetate
CID 174355739
ethyl (Z)-3-(4-methylpiperazin-1-yl)-2-(2,3,4,5-tetrafluorobenzoyl)prop-2-enoate
CID 15300720
ethyl 3-ethoxy-2-(2,4,5-trifluoro-3-methoxybenzoyl)pent-2-enoate
CID 175366104

Frequently Asked Questions

What is the IUPAC name of propyl 2-(3-acetyloxy-2,4,5-trifluorobenzoyl)-3-(dimethylamino)prop-2-enoate?
The IUPAC name of propyl 2-(3-acetyloxy-2,4,5-trifluorobenzoyl)-3-(dimethylamino)prop-2-enoate (CID 139822872) is propyl 2-(3-acetyloxy-2,4,5-trifluorobenzoyl)-3-(dimethylamino)prop-2-enoate.
What is the SMILES notation for propyl 2-(3-acetyloxy-2,4,5-trifluorobenzoyl)-3-(dimethylamino)prop-2-enoate?
The canonical SMILES for propyl 2-(3-acetyloxy-2,4,5-trifluorobenzoyl)-3-(dimethylamino)prop-2-enoate is CCCOC(=O)C(=CN(C)C)C(=O)c1cc(F)c(F)c(OC(C)=O)c1F.
What is the InChIKey of propyl 2-(3-acetyloxy-2,4,5-trifluorobenzoyl)-3-(dimethylamino)prop-2-enoate?
The InChIKey is QSLSOSHZQPRKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO5/c1-5-6-25-17(24)11(8-21(3)4)15(23)10-7-12(18)14(20)16(13(10)19)26-9(2)22/h7-8H,5-6H2,1-4H3.
What are the key properties of propyl 2-(3-acetyloxy-2,4,5-trifluorobenzoyl)-3-(dimethylamino)prop-2-enoate?
propyl 2-(3-acetyloxy-2,4,5-trifluorobenzoyl)-3-(dimethylamino)prop-2-enoate has a molecular weight of 373.33 g/mol, XLogP of 2.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(3-acetyloxy-2,4,5-trifluorobenzoyl)-3-(dimethylamino)prop-2-enoate is sourced from PubChem (CID 139822872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).